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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2018-08-06 12:01:20
- AnthonyD
- Member
- Registered: 2018-08-06
- Posts: 2
[SOLVED] How to print density matrix and overlap matrix of casscf
Dear all,
I need the density matrix and overlap matrix of casscf. Is there any option that has two matrices printed? or which output file provides the data ?
Best Regards,
AD
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#2 2018-08-07 10:30:24
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] How to print density matrix and overlap matrix of casscf
The easiest is to make sure you have HDF5 support enabled. Then the generated *.rasscf.h5 file has both matrices as "AO_OVERLAP_MATRIX" and "DENSITY_MATRIX".
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#3 2018-08-08 11:02:27
- AnthonyD
- Member
- Registered: 2018-08-06
- Posts: 2
Re: [SOLVED] How to print density matrix and overlap matrix of casscf
Thank you very much.
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